The electronic and magnetic properties of B-doping Stone–Wales defected graphene decorated with transition-metal atoms

• The presence of Stone–Wales defect enhanced the adsorption of TM atoms.
• The introducing of B-dopant improved the activity of SW-defected graphene.
• The magnetic properties of the adsorption systems were mainly contributed by the 3d orbitals of TM-adatoms.

The geometry, electronic, and magnetic properties of transition-metal (TM) atoms adsorbed on the Stone–Wales (SW) defected graphene with or without B-doped were investigated by the first-principles density functional theory (DFT), aiming to study the effect of a combination of B-dopant and SW-defect on the adsorption of TM-adatoms on graphene. It was found that the introducing of B-dopant enhanced the adsorption of TM-adatoms, while it hardly affected the electronic structure of defected graphene. Meanwhile, the magnetic properties of the adsorption systems were mainly contributed by the 3d orbitals of TM-adatoms. We hope our results will be useful for applications in the designing of devices based on graphene.

Graphic abstractThe geometry, electronic, and magnetic properties of transition-metal (TM) atoms adsorbed on the Stone-Wales (SW) defected graphene with or without B-doped were investigated by the first-principles density functional theory (DFT) method.Figure optionsDownload as PowerPoint slide